Dynamic and Stochastic Properties of Molecular Systems: From Simple Liquids to Enzymes. - Igor V. Morozov; Genri E. Norman; Vladimir V. Stegailov (International Conference on Computational Science (3), 2002)

Determinism and Chaos in Decay of Metastable States. - Vladimir V. Stegailov (International Conference on Computational Science (3), 2002)

Standard of Molecular Dynamics Modeling and Simulation of Relaxation in Dense Media. - Alexey Y. Kuksin; Igor V. Morozov; Genri E. Norman; Vladimir V. Stegailov (International Conference on Computational Science, 2004)

Homogeneous and heterogeneous mechanisms of superheated solid melting and decay. - Vladimir V. Stegailov (Comput. Phys. Commun., 2005)

Cavitation in liquid Pb and Li under negative pressures. - Timur T. Bazhirov; Genri E. Norman; Vladimir V. Stegailov (Comput. Phys. Commun., 2007)

Surface melting of superheated crystals. Atomistic simulation study. - Alexey Y. Kuksin; Genri E. Norman; Vladimir V. Stegailov; Alexey Yanilkin (Comput. Phys. Commun., 2007)

Atomistic simulations of structure transitions and fracture in Fe and Al single crystals. - Alexey Y. Kuksin; Genri E. Norman; Vladimir V. Stegailov; Alexey Yanilkin (Comput. Phys. Commun., 2007)

Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs. - Igor V. Morozov; Andrey M. Kazennov; R. G. Bystryi; Genri E. Norman; Vasily V. Pisarev; Vladimir V. Stegailov (Comput. Phys. Commun., 2011)

Atomistic Modeling and Simulation for Solving Gas Extraction Problems. - Genri E. Norman; Vasily V. Pisarev; Grigory S. Smirnov; Vladimir V. Stegailov (FOMMS, 2015)

HPC Hardware Efficiency for Quantum and Classical Molecular Dynamics. - Vladimir V. Stegailov; Nikita D. Orekhov; Grigory S. Smirnov (PaCT, 2015)

Efficiency of the Tegra K1 and X1 systems-on-chip for classical molecular dynamics. - Vsevolod P. Nikolskiy; Vladimir V. Stegailov; Vyacheslav S. Vecher (HPCS, 2016)

Early Performance Evaluation of the Hybrid Cluster with Torus Interconnect Aimed at Molecular-Dynamics Simulations. - Vladimir V. Stegailov; Alexander Agarkov; Sergey Biryukov; Timur Z. Ismagilov; Mikhail Khalilov; Nikolay Kondratyuk; Evgeny Kushtanov; Dmitry Makagon; Anatoly Mukosey; Alexander Semenov; Alexey Simonov; Alexey Timofeev; et al. (PPAM (1), 2017)

Efficiency Analysis of Intel, AMD and Nvidia 64-Bit Hardware for Memory-Bound Problems: A Case Study of Ab Initio Calculations with VASP. - Vladimir V. Stegailov; Vyacheslav S. Vecher (PPAM (2), 2017)

Efficiency Analysis of Intel and AMD x86_64 Architectures for Ab Initio Calculations: A Case Study of VASP. - Vladimir V. Stegailov; Vyacheslav S. Vecher (RuSCDays, 2017)

Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O. - Nikolay Kondratyuk; Grigory S. Smirnov; Vladimir V. Stegailov (RuSCDays, 2018)

Deploying Elbrus VLIW CPU Ecosystem for Materials Science Calculations: Performance and Problems. - Vladimir V. Stegailov; Alexey Timofeev (RuSCDays, 2018)

Energy Consumption of MD Calculations on Hybrid and CPU-Only Supercomputers with Air and Immersion Cooling. - Ekaterina Dlinnova; Sergey Biryukov; Vladimir V. Stegailov (PARCO, 2019)

GPU Acceleration of Four-Site Water Models in LAMMPS. - Vsevolod P. Nikolskiy; Vladimir V. Stegailov (PARCO, 2019)

Performance and Portability of State-of-Art Molecular Dynamics Software on Modern GPUs. - Evgeny Kuznetsov; Nikolay Kondratyuk; Mikhail Logunov; Vsevolod P. Nikolskiy; Vladimir V. Stegailov (PPAM (1), 2019)

Performance and Scalability of Materials Science and Machine Learning Codes on the State-of-Art Hybrid Supercomputer Architecture. - Nikolay Kondratyuk; Grigory S. Smirnov; Alexander Agarkov; Anton Osokin; Vsevolod P. Nikolskiy; Alexander Semenov; Vladimir V. Stegailov (RuSCDays, 2019)

Porting CUDA-Based Molecular Dynamics Algorithms to AMD ROCm Platform Using HIP Framework: Performance Analysis. - Evgeny Kuznetsov; Vladimir V. Stegailov (RuSCDays, 2019)

VASP hits the memory wall: Processors efficiency comparison. - Vladimir V. Stegailov; Grigory S. Smirnov; Vyacheslav S. Vecher (Concurr. Comput. Pract. Exp., 2019)

Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations. - Vladimir V. Stegailov; Ekaterina Dlinnova; Timur Z. Ismagilov; Mikhail Khalilov; Nikolay Kondratyuk; Dmitry Makagon; Alexander Semenov; Alexei Simonov; Grigory S. Smirnov; Alexey Timofeev (Int. J. High Perform. Comput. Appl., 2019)

GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP. - Nikolay Kondratyuk; Vsevolod P. Nikolskiy; Daniil Pavlov; Vladimir V. Stegailov (Int. J. High Perform. Comput. Appl., 2021)

GPU-Based Molecular Dynamics of Turbulent Liquid Flows with OpenMM. - Daniil Pavlov; Daniil Kolotinskii; Vladimir V. Stegailov (PPAM (1), 2022)

Tracing of GPU-Aware MPI Applications: First Benchmarks for the Angara Interconnect. - Timur Z. Ismagilov; Anatoly Mukosey; Felix Smirnov; Vladislav Galigerov; Yuri Grishichkin; Vladimir V. Stegailov; Alexey Timofeev (PPAM (1), 2024)

GPU-based molecular dynamics of fluid flows: Reaching for turbulence. - Daniil Pavlov; Vladislav Galigerov; Daniil Kolotinskii; Vsevolod P. Nikolskiy; Vladimir V. Stegailov (Int. J. High Perform. Comput. Appl., 2024)